|
Details of : Propionic-Aldehyde
Canonical Smiles : CCC=O
Inchi Key : NBBJYMSMWIIQGU-UHFFFAOYSA-N
IUPAC : propanal
Pubchem ID : 527
Smiles : CCC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 58.04
Volume : 66.598
Density : 0.871
nHA : 1
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 17.07
logS : 0.861
logP: 0.272
logD7.4 : 0.535
ABSORPTION
Caco-2 Permeability : -4.208
MDCK Permeability : 0.0000323733
Pgp-inhibitor : 0
Pgp-substrate : 0.028
HIA : 0.005
F20% : 0.006
F30% : 0.012
DISTRIBUTION
PPB : 0.322902
VD : 1.021
BBB Penetration : 0.936
Fu : 0.809176
METABOLISM
CYP 1A2 inhibitor : 0.225
CYP 1A2 substrate : 0.502
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.702
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.442
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.578
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.209
|
|
MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 2.626
Fsp : 0.667
MCE-18 : 0
NPscore : 1.072
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.035
DILI : 0.032
AMES Toxicity : 0.548
Rat Oral Acute Toxicity : 0.198
FDAMDD : 0.018
Skin Sensitization : 0.946
Carcinogencity : 0.04
Eye Corrosion : 0.994
Eye Irritation : 0.994
Respiratory Toxicity : 0.959
Bioconcentration Factor : 0.553
IGC50 : 2.729
LC50FM : 3.502
LC50DM : 3.351
NR-AR : 0.015
NR-AR-LBD: 0.007
NR-AhR : 0.017
NR-Aromatase : 0.01
NR-ER : 0.122
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.007
SR-ARE : 0.015
SR-ATAD5 : 0.013
SR-HSE : 0.016
SR-MMP : 0.009
SR-p53 : 0.189
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.775
t1/2 : 0.76
|
|